5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid

C10H13F3N4O4 — CID 102645880

IUPAC5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-21-3-2-6-8(9(19)20)15-16-17(6)4-7(18)14-5-10(11,12)13/h2-5H2,1H3,(H,14,18)(H,19,20)
InChIKeySSHASFSRBFQIKC-UHFFFAOYSA-N
MW310.23 g/mol
LogP-0.16
Rot. Bonds7

About 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid

5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 102645880) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID102645880
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-21-3-2-6-8(9(19)20)15-16-17(6)4-7(18)14-5-10(11,12)13/h2-5H2,1H3,(H,14,18)(H,19,20)
InChIKeySSHASFSRBFQIKC-UHFFFAOYSA-N
XLogP-0.16
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
5-ethyl-1-[2-(2-methoxyethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059798
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
CID 103109060
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
5-(2-methoxyethyl)-1-[3-(methylcarbamoylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 102645784
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
5-(methoxymethyl)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 94946118
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (CID 102645880) is 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is COCCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F.
What is the InChIKey of 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is SSHASFSRBFQIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-21-3-2-6-8(9(19)20)15-16-17(6)4-7(18)14-5-10(11,12)13/h2-5H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 310.23 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102645880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).